[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

C26H33N3O5S — CID 16534227

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)C1CCCCC1
InChIInChI=1S/C26H33N3O5S/c1-27(22-10-4-2-5-11-22)25(30)20-34-26(31)21-9-8-14-24(19-21)35(32,33)29-17-15-28(16-18-29)23-12-6-3-7-13-23/h3,6-9,12-14,19,22H,2,4-5,10-11,15-18,20H2,1H3
InChIKeyKAPVGESHLNVKNM-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.15
Rot. Bonds7

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 16534227) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
PubChem CID16534227
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)C1CCCCC1
InChIInChI=1S/C26H33N3O5S/c1-27(22-10-4-2-5-11-22)25(30)20-34-26(31)21-9-8-14-24(19-21)35(32,33)29-17-15-28(16-18-29)23-12-6-3-7-13-23/h3,6-9,12-14,19,22H,2,4-5,10-11,15-18,20H2,1H3
InChIKeyKAPVGESHLNVKNM-UHFFFAOYSA-N
XLogP3.15
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate with MolForge

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Related Compounds

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 41124161
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 23991253
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506165
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604741
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]benzoate
CID 3683258
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 43028156

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (CID 16534227) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is KAPVGESHLNVKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-27(22-10-4-2-5-11-22)25(30)20-34-26(31)21-9-8-14-24(19-21)35(32,33)29-17-15-28(16-18-29)23-12-6-3-7-13-23/h3,6-9,12-14,19,22H,2,4-5,10-11,15-18,20H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 499.63 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 16534227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).